2-[4-[(2-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid

Systemtic Name: 2-[4-[(2-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Openeye Name: 2-[4-[(2-sec-butyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid CAS Name: 2-[4-[(2-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid IUPAC Name: 2-[4-[(2-butan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Traditional Name: 2-[4-[(2-sec-butyl-5-thioxo-1H-1,2,4-triazol-3-yl)methyl]phenyl]benzoic acid Formula: C20H21N3O2S MolecularWeight: 367.46464

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)N1C(=NC(=S)N1)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

Isomeric SMILES

CCC(C)N1C(=NC(=S)N1)CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H21N3O2S/c1-3-13(2)23-18(21-20(26)22-23)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)19(24)25/h4-11,13H,3,12H2,1-2H3,(H,22,26)(H,24,25)